| CAS Number | 861315-61-9 |
| Catalog Number | AG00IDX7(AGN-PC-0WQWUG) |
| Chemical Name | 4-Hydroxy-3-methyl-5-nitrobenzoic acid |
| IUPAC Name | 4-hydroxy-3-methyl-5-nitrobenzoic acid |
| InChI | InChI=1S/C8H7NO5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12) |
| InChI Key | AUQMLPTXBVNUBP-UHFFFAOYSA-N |
| MDL Number | MFCD27930252 |
| Molecular Formula | C8H7NO5 |
| Molecular Weight | 197.1449 |
| SMILES | CC1=C(O)C([N+]([O-])=O)=CC(C(O)=O)=C1 |
| Synonyms | 4-hydroxy-3-methyl-5-nitrobenzoic acid,
861315-61-9,
SCHEMBL754672,
AUQMLPTXBVNUBP-UHFFFAOYSA-N,
AKOS034147774,
4-hydroxy-3-methyl-5-nitro-benzoic acid,
Benzoic acid, 4-hydroxy-3-methyl-5-nitro-,
Benzoic acid, 4-hydroxy-3-methyl-5-nitro,
|
| Complexity | 249 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 197.032g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 197.146g/mol |
| Monoisotopic Mass | 197.032g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number